[[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid

C29H33N3O6S — CID 118364089

About [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid

[[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid (PubChem CID 118364089) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid
• PubChem CID: 118364089
• Molecular Formula: C29H33N3O6S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.21
• IUPAC Name: [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid
• SMILES: O=C(O)NC(c1cccc(OCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)c1cccs1
• InChI: InChI=1S/C29H33N3O6S/c33-23-12-10-21(22-11-13-26(35)31-28(22)23)24(34)18-30-14-3-1-2-4-15-38-20-8-5-7-19(17-20)27(32-29(36)37)25-9-6-16-39-25/h5-13,16-17,24,27,30,32-34H,1-4,14-15,18H2,(H,31,35)(H,36,37)
• InChIKey: KAUXESUWORUNRB-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 143.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid?

The IUPAC name of [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid (CID 118364089) is [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid.

What is the SMILES notation for [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid?

The canonical SMILES for [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid is O=C(O)NC(c1cccc(OCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)c1cccs1.

What is the InChIKey of [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid?

The InChIKey is KAUXESUWORUNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c33-23-12-10-21(22-11-13-26(35)31-28(22)23)24(34)18-30-14-3-1-2-4-15-38-20-8-5-7-19(17-20)27(32-29(36)37)25-9-6-16-39-25/h5-13,16-17,24,27,30,32-34H,1-4,14-15,18H2,(H,31,35)(H,36,37).

What are the key properties of [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid?

[[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid has a molecular weight of 551.67 g/mol, XLogP of 4.91, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-thiophen-2-ylmethyl]carbamic acid is sourced from PubChem (CID 118364089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).